methyl 4-ethenylthiane-4-carboxylate

C9H14O2S — CID 134235324

IUPACmethyl 4-ethenylthiane-4-carboxylate
SMILESC=CC1(C(=O)OC)CCSCC1
InChIInChI=1S/C9H14O2S/c1-3-9(8(10)11-2)4-6-12-7-5-9/h3H,1,4-7H2,2H3
InChIKeyWGLRYQROMSNEKD-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.86
Rot. Bonds2

About methyl 4-ethenylthiane-4-carboxylate

methyl 4-ethenylthiane-4-carboxylate (PubChem CID 134235324) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 4-ethenylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenylthiane-4-carboxylate
PubChem CID134235324
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Namemethyl 4-ethenylthiane-4-carboxylate
SMILESC=CC1(C(=O)OC)CCSCC1
InChIInChI=1S/C9H14O2S/c1-3-9(8(10)11-2)4-6-12-7-5-9/h3H,1,4-7H2,2H3
InChIKeyWGLRYQROMSNEKD-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-ethenylthiane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethenylthiane-4-carboxylate?
The IUPAC name of methyl 4-ethenylthiane-4-carboxylate (CID 134235324) is methyl 4-ethenylthiane-4-carboxylate.
What is the SMILES notation for methyl 4-ethenylthiane-4-carboxylate?
The canonical SMILES for methyl 4-ethenylthiane-4-carboxylate is C=CC1(C(=O)OC)CCSCC1.
What is the InChIKey of methyl 4-ethenylthiane-4-carboxylate?
The InChIKey is WGLRYQROMSNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-9(8(10)11-2)4-6-12-7-5-9/h3H,1,4-7H2,2H3.
What are the key properties of methyl 4-ethenylthiane-4-carboxylate?
methyl 4-ethenylthiane-4-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenylthiane-4-carboxylate is sourced from PubChem (CID 134235324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).